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Sc2TaNbH8

Alexandria ALEX

Alex-ID: agm007535481 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Sc2TaNbH8
Alex-ID
agm007535481
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.30
ų
Cell a
5.4847
Å
Cell b
5.4847
Å
Cell c
5.4847
Å
α angle
128.49
°
β angle
128.49
°
γ angle
75.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaNbH8
Sc
2.00 · 16.7%
Ta
1.00 · 8.3%
Nb
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.5082
eV/atom
Corrected total energy
-66.6018
eV
Raw total energy
-66.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_296_spg119

Decomposition

Ta(NbH3)2 Sc(NbH3)2 Sc3TaH8

Computed at

2024-05-09 21:34:49.222912

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007535481).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007535481
data_agm007535481
_cell_length_a     5.48465
_cell_length_b     5.48465
_cell_length_c     5.48465
_cell_angle_alpha  128.48880
_cell_angle_beta   128.48880
_cell_angle_gamma  75.83452
_cell_volume       98.30488
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  H1 H 0.36114 0.87693 0.98987 1.00000
  H2 H 0.88706 0.87693 0.51579 1.00000
  H3 H 0.62873 0.63886 0.51579 1.00000
  H4 H 0.12307 0.11294 0.48421 1.00000
  H5 H 0.88706 0.37127 0.01013 1.00000
  H6 H 0.62873 0.11294 0.98987 1.00000
  H7 H 0.36114 0.37127 0.48421 1.00000
  H8 H 0.12307 0.63886 0.01013 1.00000
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